============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 18 0.840 4.031 8.656 3.354 -99.200 -91.000 HIS 22 0.900 -2.271 -2.613 10.655 -99.200 -91.000 PHE 26 1.000 3.856 -15.139 13.226 -99.200 -91.000 PHE 36 1.000 -3.185 -7.505 -1.521 -99.200 -91.000 PHE 37 1.000 -0.341 -3.376 -1.869 -99.200 -91.000 HIS 38 0.900 4.575 -8.667 -9.542 -99.200 -91.000 HIS 46 0.900 8.271 0.598 8.403 -99.200 -91.000 HIS 51 0.900 10.787 -8.518 21.979 -99.200 -91.000 PHE 63 1.000 1.243 1.894 -2.954 -99.200 -91.000 PHE 70 1.000 -9.478 5.516 -4.322 -99.200 -91.000 TYR 84 0.840 -9.755 -13.864 5.772 -99.200 -91.000 TRP 95 1.040 6.612 5.808 6.944 -99.200 -91.000 TRP6 95 1.020 6.152 4.165 5.315 -99.200 -91.000 HIS 101 0.900 16.073 5.438 5.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnnA17 GLY 218 HA2 0.01 -0.09 0.20 -0.51 4.01 3.62 2dnnA17 GLY 218 HA3 0.01 -0.02 0.14 -0.51 4.01 3.62 2dnnA17 SER 219 H 0.01 0.13 0.01 -0.55 8.46 8.06 2dnnA17 SER 219 HA 0.01 0.22 0.96 -0.75 4.49 4.92 2dnnA17 SER 219 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2dnnA17 SER 219 HB3 0.01 -0.03 0.22 -0.04 3.93 4.09 2dnnA17 SER 220 H 0.01 0.34 0.04 -0.55 8.46 8.31 2dnnA17 SER 220 HA 0.01 0.14 0.72 -0.75 4.49 4.60 2dnnA17 SER 220 HB2 0.01 0.01 -0.10 -0.04 3.95 3.83 2dnnA17 SER 220 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 2dnnA17 GLY 221 H 0.00 0.15 0.04 -0.55 8.43 8.08 2dnnA17 GLY 221 HA2 0.00 0.13 0.49 -0.51 4.01 4.12 2dnnA17 GLY 221 HA3 0.00 0.00 0.39 -0.51 4.01 3.90 2dnnA17 SER 222 H 0.00 0.27 0.18 -0.55 8.46 8.37 2dnnA17 SER 222 HA -0.00 0.10 0.59 -0.75 4.49 4.42 2dnnA17 SER 222 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2dnnA17 SER 222 HB3 -0.00 0.14 -0.14 -0.04 3.93 3.88 2dnnA17 SER 223 H -0.00 0.31 0.22 -0.55 8.46 8.44 2dnnA17 SER 223 HA -0.00 0.11 0.52 -0.75 4.49 4.37 2dnnA17 SER 223 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 2dnnA17 SER 223 HB3 0.00 0.09 -0.27 -0.04 3.93 3.71 2dnnA17 GLY 224 H -0.00 0.15 0.04 -0.55 8.43 8.07 2dnnA17 GLY 224 HA2 -0.01 0.12 0.51 -0.51 4.01 4.13 2dnnA17 GLY 224 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 2dnnA17 LYS 225 H -0.00 0.17 0.12 -0.55 8.42 8.15 2dnnA17 LYS 225 HA -0.00 0.27 0.95 -0.75 4.32 4.79 2dnnA17 LYS 225 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.81 2dnnA17 LYS 225 HB3 -0.00 0.09 -0.04 -0.04 1.79 1.80 2dnnA17 LYS 225 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.48 2dnnA17 LYS 225 HG3 -0.00 -0.10 -0.41 -0.04 1.46 0.91 2dnnA17 LYS 225 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2dnnA17 LYS 225 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 2dnnA17 LYS 225 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 2dnnA17 LYS 225 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2dnnA17 PRO 226 HA -0.00 0.08 0.49 -0.51 4.44 4.50 2dnnA17 PRO 226 HB2 -0.00 0.03 0.13 -0.04 2.28 2.40 2dnnA17 PRO 226 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dnnA17 PRO 226 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2dnnA17 PRO 226 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2dnnA17 PRO 226 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2dnnA17 PRO 226 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2dnnA17 LEU 227 H -0.00 0.28 0.27 -0.55 8.37 8.37 2dnnA17 LEU 227 HA -0.00 0.20 0.89 -0.75 4.35 4.69 2dnnA17 LEU 227 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 2dnnA17 LEU 227 HB3 0.00 0.08 0.06 -0.04 1.64 1.74 2dnnA17 LEU 227 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 2dnnA17 LEU 227 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.60 2dnnA17 LEU 227 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2dnnA17 PRO 228 HA 0.00 0.06 0.49 -0.51 4.44 4.48 2dnnA17 PRO 228 HB2 0.00 0.10 -0.00 -0.04 2.28 2.34 2dnnA17 PRO 228 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2dnnA17 PRO 228 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2dnnA17 PRO 228 HG3 0.00 0.05 0.07 -0.04 2.03 2.10 2dnnA17 PRO 228 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2dnnA17 PRO 228 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 2dnnA17 ILE 229 H 0.00 0.10 0.17 -0.55 8.25 7.97 2dnnA17 ILE 229 HA 0.01 0.08 0.54 -0.75 4.18 4.06 2dnnA17 ILE 229 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2dnnA17 ILE 229 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 2dnnA17 ILE 229 HG13 -0.00 0.00 0.09 -0.04 1.21 1.26 2dnnA17 ILE 229 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2dnnA17 ILE 229 HD13 -0.00 -0.00 0.07 -0.04 0.88 0.90 2dnnA17 ASN 230 H 0.02 0.15 0.18 -0.55 8.53 8.33 2dnnA17 ASN 230 HA 0.02 0.22 0.70 -0.75 4.76 4.95 2dnnA17 ASN 230 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 2dnnA17 ASN 230 HB3 0.03 -0.06 0.20 -0.04 2.79 2.93 2dnnA17 ASN 230 HD21 0.03 0.03 0.04 -0.04 7.03 7.08 2dnnA17 ASN 230 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 2dnnA17 PRO 231 HA 0.11 0.06 0.32 -0.51 4.44 4.43 2dnnA17 PRO 231 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 2dnnA17 PRO 231 HB3 0.27 0.07 0.08 -0.04 2.02 2.40 2dnnA17 PRO 231 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 2dnnA17 PRO 231 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 2dnnA17 PRO 231 HD2 0.01 0.05 0.27 -0.04 3.68 3.97 2dnnA17 PRO 231 HD3 0.02 0.53 0.39 -0.04 3.65 4.55 2dnnA17 ASP 232 H 0.05 0.05 -0.50 -0.55 8.40 7.45 2dnnA17 ASP 232 HA 0.07 0.08 0.44 -0.75 4.63 4.47 2dnnA17 ASP 232 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 2dnnA17 ASP 232 HB3 0.03 -0.09 0.09 -0.04 2.70 2.69 2dnnA17 ASP 233 H 0.08 0.39 -0.37 -0.55 8.40 7.94 2dnnA17 ASP 233 HA 0.07 0.08 0.49 -0.75 4.63 4.52 2dnnA17 ASP 233 HB2 0.07 0.01 0.13 -0.04 2.71 2.88 2dnnA17 ASP 233 HB3 0.06 -0.10 0.08 -0.04 2.70 2.70 2dnnA17 LEU 234 H 0.06 0.06 0.01 -0.55 8.37 7.95 2dnnA17 LEU 234 HA 0.06 -0.07 0.28 -0.75 4.35 3.87 2dnnA17 LEU 234 HB2 -0.14 0.03 0.08 -0.04 1.64 1.56 2dnnA17 LEU 234 HB3 -0.20 0.09 0.08 -0.04 1.64 1.57 2dnnA17 LEU 234 HG 0.02 -0.10 -0.01 -0.04 1.64 1.50 2dnnA17 LEU 234 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.89 2dnnA17 LEU 234 HD23 -0.00 0.03 -0.49 -0.04 0.89 0.38 2dnnA17 TYR 235 H 0.16 0.47 -0.71 -0.55 8.29 7.66 2dnnA17 TYR 235 HA -0.11 0.18 0.88 -0.75 4.56 4.76 2dnnA17 TYR 235 HB2 -0.05 0.04 -0.04 -0.04 3.06 2.97 2dnnA17 TYR 235 HB3 -0.02 -0.09 -0.17 -0.04 2.98 2.66 2dnnA17 TYR 235 HD2 -0.65 0.09 -0.16 -0.04 7.15 6.39 2dnnA17 TYR 235 HE2 -0.88 -0.01 -0.10 -0.04 6.85 5.82 2dnnA17 VAL 236 H 0.14 0.53 0.28 -0.55 8.24 8.65 2dnnA17 VAL 236 HA 0.17 0.09 0.97 -0.75 4.13 4.60 2dnnA17 VAL 236 HB 0.14 0.03 -0.10 -0.04 2.12 2.16 2dnnA17 VAL 236 HG13 0.11 0.01 -0.20 -0.04 0.97 0.85 2dnnA17 VAL 236 HG23 0.21 -0.04 -0.18 -0.04 0.95 0.91 2dnnA17 SER 237 H 0.17 0.85 0.30 -0.55 8.46 9.24 2dnnA17 SER 237 HA 0.16 0.11 1.15 -0.75 4.49 5.15 2dnnA17 SER 237 HB2 0.26 0.00 0.05 -0.04 3.95 4.23 2dnnA17 SER 237 HB3 0.22 -0.09 -0.06 -0.04 3.93 3.96 2dnnA17 VAL 238 H -0.03 0.67 0.22 -0.55 8.24 8.56 2dnnA17 VAL 238 HA 0.13 0.48 1.01 -0.75 4.13 5.00 2dnnA17 VAL 238 HB 0.03 -0.05 -0.05 -0.04 2.12 2.01 2dnnA17 VAL 238 HG13 -0.03 -0.01 -0.32 -0.04 0.97 0.57 2dnnA17 VAL 238 HG23 0.28 0.02 -0.43 -0.04 0.95 0.77 2dnnA17 HIS 239 H 0.20 0.61 0.26 -0.55 8.41 8.93 2dnnA17 HIS 239 HA -0.01 0.08 1.02 -0.75 4.63 4.96 2dnnA17 HIS 239 HB2 0.01 0.04 0.17 -0.04 3.26 3.43 2dnnA17 HIS 239 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 2dnnA17 HIS 239 HD2 0.04 0.17 -0.23 -0.04 6.97 6.91 2dnnA17 HIS 239 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2dnnA17 GLY 240 H -0.02 0.10 0.02 -0.55 8.43 7.98 2dnnA17 GLY 240 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.71 2dnnA17 GLY 240 HA3 -0.01 0.47 1.06 -0.51 4.01 5.02 2dnnA17 MET 241 H -0.09 0.04 0.09 -0.55 8.47 7.96 2dnnA17 MET 241 HA -0.13 0.23 0.87 -0.75 4.52 4.74 2dnnA17 MET 241 HB2 -0.10 0.24 0.12 -0.04 2.15 2.37 2dnnA17 MET 241 HB3 -0.09 -0.10 -0.04 -0.04 2.03 1.76 2dnnA17 MET 241 HG2 -0.09 -0.06 -0.18 -0.04 2.63 2.26 2dnnA17 MET 241 HG3 -0.14 0.04 -0.40 -0.04 2.56 2.02 2dnnA17 MET 241 HE3 -0.10 -0.13 -0.05 -0.04 2.10 1.79 2dnnA17 PRO 242 HA -0.29 0.09 0.31 -0.51 4.44 4.03 2dnnA17 PRO 242 HB2 -0.06 -0.22 -0.01 -0.04 2.28 1.95 2dnnA17 PRO 242 HB3 -0.08 0.03 0.16 -0.04 2.02 2.08 2dnnA17 PRO 242 HG2 -0.07 -0.03 0.06 -0.04 2.03 1.95 2dnnA17 PRO 242 HG3 -0.10 0.19 0.08 -0.04 2.03 2.16 2dnnA17 PRO 242 HD2 -0.10 0.01 0.12 -0.04 3.68 3.68 2dnnA17 PRO 242 HD3 -0.12 0.34 0.15 -0.04 3.65 3.98 2dnnA17 PHE 243 H -0.17 0.08 0.17 -0.55 8.34 7.87 2dnnA17 PHE 243 HA -0.02 0.36 0.42 -0.75 4.62 4.63 2dnnA17 PHE 243 HB2 -0.02 -0.12 0.14 -0.04 3.15 3.11 2dnnA17 PHE 243 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 2dnnA17 PHE 243 HD2 -0.01 0.11 0.11 -0.04 7.28 7.45 2dnnA17 PHE 243 HE2 -0.00 -0.01 0.08 -0.04 7.38 7.40 2dnnA17 PHE 243 HZ -0.00 -0.04 0.04 -0.04 7.32 7.28 2dnnA17 SER 244 H 0.09 -0.01 -0.07 -0.55 8.46 7.93 2dnnA17 SER 244 HA 0.05 0.12 0.41 -0.75 4.49 4.31 2dnnA17 SER 244 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 2dnnA17 SER 244 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.89 2dnnA17 ALA 245 H -0.01 -0.03 -0.68 -0.55 8.40 7.13 2dnnA17 ALA 245 HA -0.02 -0.14 0.24 -0.75 4.34 3.66 2dnnA17 ALA 245 HB3 -0.06 0.09 -0.14 -0.04 1.41 1.26 2dnnA17 MET 246 H -0.01 -0.02 0.19 -0.55 8.47 8.08 2dnnA17 MET 246 HA -0.03 0.28 0.76 -0.75 4.52 4.78 2dnnA17 MET 246 HB2 -0.01 -0.11 0.16 -0.04 2.15 2.14 2dnnA17 MET 246 HB3 -0.01 0.29 -0.04 -0.04 2.03 2.23 2dnnA17 MET 246 HG2 -0.00 0.15 0.02 -0.04 2.63 2.75 2dnnA17 MET 246 HG3 -0.00 -0.35 -0.10 -0.04 2.56 2.07 2dnnA17 MET 246 HE3 -0.00 0.06 0.01 -0.04 2.10 2.12 2dnnA17 GLU 247 H -0.02 0.25 0.10 -0.55 8.60 8.38 2dnnA17 GLU 247 HA 0.01 0.09 0.27 -0.75 4.29 3.90 2dnnA17 GLU 247 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2dnnA17 GLU 247 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2dnnA17 GLU 247 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.22 2dnnA17 GLU 247 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2dnnA17 ASN 248 H 0.00 0.07 -0.35 -0.55 8.53 7.71 2dnnA17 ASN 248 HA 0.01 0.07 0.33 -0.75 4.76 4.41 2dnnA17 ASN 248 HB2 0.01 0.03 0.05 -0.04 2.88 2.92 2dnnA17 ASN 248 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 2dnnA17 ASN 248 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.98 2dnnA17 ASN 248 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2dnnA17 ASP 249 H 0.01 0.08 -0.14 -0.55 8.40 7.80 2dnnA17 ASP 249 HA 0.02 0.02 0.31 -0.75 4.63 4.23 2dnnA17 ASP 249 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 2dnnA17 ASP 249 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.64 2dnnA17 VAL 250 H 0.02 0.36 -0.25 -0.55 8.24 7.82 2dnnA17 VAL 250 HA 0.04 0.02 0.24 -0.75 4.13 3.68 2dnnA17 VAL 250 HB 0.10 0.16 0.07 -0.04 2.12 2.41 2dnnA17 VAL 250 HG13 0.38 -0.01 -0.14 -0.04 0.97 1.16 2dnnA17 VAL 250 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2dnnA17 ARG 251 H 0.07 0.43 -0.22 -0.55 8.46 8.18 2dnnA17 ARG 251 HA 0.12 -0.01 0.21 -0.75 4.34 3.91 2dnnA17 ARG 251 HB2 0.01 0.26 0.15 -0.04 1.90 2.27 2dnnA17 ARG 251 HB3 -0.14 -0.05 -0.07 -0.04 1.80 1.50 2dnnA17 ARG 251 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.51 2dnnA17 ARG 251 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2dnnA17 ARG 251 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 2dnnA17 ARG 251 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2dnnA17 ASP 252 H 0.07 0.45 -0.25 -0.55 8.40 8.13 2dnnA17 ASP 252 HA 0.20 -0.05 0.34 -0.75 4.63 4.38 2dnnA17 ASP 252 HB2 0.07 -0.05 0.13 -0.04 2.71 2.83 2dnnA17 ASP 252 HB3 0.07 0.06 0.04 -0.04 2.70 2.83 2dnnA17 PHE 253 H 0.10 0.50 -0.37 -0.55 8.34 8.01 2dnnA17 PHE 253 HA -0.14 0.08 0.65 -0.75 4.62 4.45 2dnnA17 PHE 253 HB2 -0.26 -0.07 0.03 -0.04 3.15 2.81 2dnnA17 PHE 253 HB3 -0.80 0.03 0.07 -0.04 3.06 2.32 2dnnA17 PHE 253 HD2 -1.04 -0.04 -0.08 -0.04 7.28 6.08 2dnnA17 PHE 253 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.29 2dnnA17 PHE 253 HZ -0.02 0.32 0.08 -0.04 7.32 7.65 2dnnA17 PHE 254 H 0.05 0.50 0.02 -0.55 8.34 8.35 2dnnA17 PHE 254 HA 0.02 0.17 0.68 -0.75 4.62 4.74 2dnnA17 PHE 254 HB2 0.20 -0.02 0.01 -0.04 3.15 3.29 2dnnA17 PHE 254 HB3 0.25 -0.08 0.09 -0.04 3.06 3.28 2dnnA17 PHE 254 HD2 0.16 0.00 -0.14 -0.04 7.28 7.26 2dnnA17 PHE 254 HE2 0.26 -0.01 -0.12 -0.04 7.38 7.47 2dnnA17 PHE 254 HZ 0.30 -0.00 -0.20 -0.04 7.32 7.38 2dnnA17 HIS 255 H 0.14 0.24 -0.73 -0.55 8.41 7.51 2dnnA17 HIS 255 HA 0.09 -0.06 0.54 -0.75 4.63 4.45 2dnnA17 HIS 255 HB2 0.03 0.20 0.06 -0.04 3.26 3.51 2dnnA17 HIS 255 HB3 0.01 -0.03 0.12 -0.04 3.20 3.25 2dnnA17 HIS 255 HD2 0.03 -0.00 -0.22 -0.04 6.97 6.73 2dnnA17 HIS 255 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63 2dnnA17 GLY 256 H 0.13 0.22 0.23 -0.55 8.43 8.46 2dnnA17 GLY 256 HA2 0.13 -0.04 0.29 -0.51 4.01 3.88 2dnnA17 GLY 256 HA3 0.10 0.22 0.77 -0.51 4.01 4.59 2dnnA17 LEU 257 H 0.13 0.39 0.01 -0.55 8.37 8.35 2dnnA17 LEU 257 HA 0.04 0.12 0.88 -0.75 4.35 4.64 2dnnA17 LEU 257 HB2 0.12 0.10 -0.03 -0.04 1.64 1.79 2dnnA17 LEU 257 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.46 2dnnA17 LEU 257 HG 0.07 -0.02 -0.29 -0.04 1.64 1.36 2dnnA17 LEU 257 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 2dnnA17 LEU 257 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2dnnA17 ARG 258 H 0.05 0.07 0.14 -0.55 8.46 8.17 2dnnA17 ARG 258 HA 0.06 0.06 0.41 -0.75 4.34 4.11 2dnnA17 ARG 258 HB2 0.05 -0.11 0.21 -0.04 1.90 2.00 2dnnA17 ARG 258 HB3 0.05 0.00 0.00 -0.04 1.80 1.81 2dnnA17 ARG 258 HG2 0.03 0.05 0.08 -0.04 1.67 1.78 2dnnA17 ARG 258 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2dnnA17 ARG 258 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2dnnA17 ARG 258 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2dnnA17 VAL 259 H 0.05 0.15 0.24 -0.55 8.24 8.12 2dnnA17 VAL 259 HA 0.03 0.14 0.89 -0.75 4.13 4.44 2dnnA17 VAL 259 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2dnnA17 VAL 259 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.74 2dnnA17 VAL 259 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 2dnnA17 ASP 260 H -0.15 0.36 0.39 -0.55 8.40 8.45 2dnnA17 ASP 260 HA -0.04 0.15 0.82 -0.75 4.63 4.80 2dnnA17 ASP 260 HB2 -0.06 -0.10 -0.26 -0.04 2.71 2.25 2dnnA17 ASP 260 HB3 -0.15 0.03 -0.33 -0.04 2.70 2.20 2dnnA17 ALA 261 H -0.20 0.63 0.36 -0.55 8.40 8.64 2dnnA17 ALA 261 HA 0.00 0.10 0.51 -0.75 4.34 4.20 2dnnA17 ALA 261 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 2dnnA17 VAL 262 H 0.10 0.25 0.18 -0.55 8.24 8.22 2dnnA17 VAL 262 HA 0.10 0.13 1.02 -0.75 4.13 4.63 2dnnA17 VAL 262 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2dnnA17 VAL 262 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 2dnnA17 VAL 262 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 2dnnA17 HIS 263 H 0.12 0.78 0.41 -0.55 8.41 9.17 2dnnA17 HIS 263 HA -0.12 0.16 0.90 -0.75 4.63 4.81 2dnnA17 HIS 263 HB2 -0.63 -0.02 -0.22 -0.04 3.26 2.35 2dnnA17 HIS 263 HB3 -0.74 -0.05 -0.05 -0.04 3.20 2.32 2dnnA17 HIS 263 HD2 -0.20 0.02 0.05 -0.04 6.97 6.80 2dnnA17 HIS 263 HE1 -0.27 0.06 -0.48 -0.04 7.75 7.02 2dnnA17 LEU 264 H -0.86 0.28 0.12 -0.55 8.37 7.35 2dnnA17 LEU 264 HA -0.26 0.01 0.90 -0.75 4.35 4.25 2dnnA17 LEU 264 HB2 -0.19 -0.03 0.02 -0.04 1.64 1.40 2dnnA17 LEU 264 HB3 -0.14 0.16 -0.01 -0.04 1.64 1.61 2dnnA17 LEU 264 HG -0.11 -0.16 -0.80 -0.04 1.64 0.52 2dnnA17 LEU 264 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.63 2dnnA17 LEU 264 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 2dnnA17 LEU 265 H -0.21 0.34 0.27 -0.55 8.37 8.23 2dnnA17 LEU 265 HA -0.18 0.12 0.53 -0.75 4.35 4.06 2dnnA17 LEU 265 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 2dnnA17 LEU 265 HB3 -0.05 0.06 0.02 -0.04 1.64 1.64 2dnnA17 LEU 265 HG -0.11 -0.10 -0.15 -0.04 1.64 1.23 2dnnA17 LEU 265 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2dnnA17 LEU 265 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 2dnnA17 LYS 266 H -0.07 0.25 0.19 -0.55 8.42 8.24 2dnnA17 LYS 266 HA -0.02 0.02 0.68 -0.75 4.32 4.25 2dnnA17 LYS 266 HB2 -0.05 0.12 -0.05 -0.04 1.87 1.85 2dnnA17 LYS 266 HB3 -0.03 -0.27 -0.38 -0.04 1.79 1.07 2dnnA17 LYS 266 HG2 -0.07 0.03 -0.35 -0.04 1.46 1.03 2dnnA17 LYS 266 HG3 -0.10 0.14 -0.16 -0.04 1.46 1.31 2dnnA17 LYS 266 HD2 -0.05 0.06 -0.12 -0.04 1.69 1.55 2dnnA17 LYS 266 HD3 -0.04 -0.07 -0.42 -0.04 1.68 1.12 2dnnA17 LYS 266 HE2 -0.04 0.02 0.03 -0.04 2.99 2.95 2dnnA17 LYS 266 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2dnnA17 ASP 267 H 0.01 0.42 0.14 -0.55 8.40 8.42 2dnnA17 ASP 267 HA 0.08 0.16 0.48 -0.75 4.63 4.60 2dnnA17 ASP 267 HB2 0.07 0.23 0.21 -0.04 2.71 3.18 2dnnA17 ASP 267 HB3 0.02 -0.20 0.22 -0.04 2.70 2.69 2dnnA17 HIS 268 H 0.32 0.17 0.20 -0.55 8.41 8.54 2dnnA17 HIS 268 HA -0.01 0.15 0.37 -0.75 4.63 4.39 2dnnA17 HIS 268 HB2 -0.00 0.06 0.10 -0.04 3.26 3.38 2dnnA17 HIS 268 HB3 -0.00 0.01 0.17 -0.04 3.20 3.34 2dnnA17 HIS 268 HD2 -0.01 0.03 -0.06 -0.04 6.97 6.89 2dnnA17 HIS 268 HE1 -0.02 0.02 0.02 -0.04 7.75 7.73 2dnnA17 VAL 269 H -0.41 -0.10 -0.50 -0.55 8.24 6.68 2dnnA17 VAL 269 HA -0.30 0.17 0.61 -0.75 4.13 3.86 2dnnA17 VAL 269 HB -0.20 0.06 -0.03 -0.04 2.12 1.91 2dnnA17 VAL 269 HG13 -0.62 -0.00 -0.04 -0.04 0.97 0.26 2dnnA17 VAL 269 HG23 -0.16 -0.07 -0.05 -0.04 0.95 0.63 2dnnA17 GLY 270 H -0.09 -0.07 -0.21 -0.55 8.43 7.51 2dnnA17 GLY 270 HA2 -0.05 0.08 0.19 -0.51 4.01 3.73 2dnnA17 GLY 270 HA3 -0.06 0.24 0.93 -0.51 4.01 4.61 2dnnA17 ARG 271 H -0.03 -0.07 0.17 -0.55 8.46 7.98 2dnnA17 ARG 271 HA -0.02 0.27 0.99 -0.75 4.34 4.82 2dnnA17 ARG 271 HB2 -0.02 -0.08 0.13 -0.04 1.90 1.89 2dnnA17 ARG 271 HB3 -0.03 0.13 0.02 -0.04 1.80 1.88 2dnnA17 ARG 271 HG2 -0.06 -0.16 -0.41 -0.04 1.67 0.99 2dnnA17 ARG 271 HG3 -0.06 0.00 -0.08 -0.04 1.67 1.50 2dnnA17 ARG 271 HD2 -0.05 -0.00 -0.05 -0.04 3.22 3.08 2dnnA17 ARG 271 HD3 -0.04 0.14 -0.07 -0.04 3.22 3.21 2dnnA17 ASN 272 H -0.01 0.20 0.10 -0.55 8.53 8.28 2dnnA17 ASN 272 HA -0.02 0.13 0.44 -0.75 4.76 4.56 2dnnA17 ASN 272 HB2 -0.02 -0.08 0.12 -0.04 2.88 2.86 2dnnA17 ASN 272 HB3 0.04 0.22 0.21 -0.04 2.79 3.21 2dnnA17 ASN 272 HD21 -0.07 -0.13 -0.07 -0.04 7.03 6.72 2dnnA17 ASN 272 HD22 -0.07 -0.05 -0.14 -0.04 7.74 7.44 2dnnA17 ASN 273 H 0.02 0.26 0.35 -0.55 8.53 8.61 2dnnA17 ASN 273 HA 0.22 0.08 0.63 -0.75 4.76 4.93 2dnnA17 ASN 273 HB2 0.07 -0.04 -0.01 -0.04 2.88 2.86 2dnnA17 ASN 273 HB3 0.08 -0.06 0.06 -0.04 2.79 2.84 2dnnA17 ASN 273 HD21 0.00 -0.21 0.02 -0.04 7.03 6.80 2dnnA17 ASN 273 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 2dnnA17 GLY 274 H -0.02 0.19 0.03 -0.55 8.43 8.09 2dnnA17 GLY 274 HA2 -0.10 0.41 0.36 -0.51 4.01 4.17 2dnnA17 GLY 274 HA3 -0.09 0.04 0.65 -0.51 4.01 4.10 2dnnA17 ASN 275 H -0.04 0.06 0.10 -0.55 8.53 8.11 2dnnA17 ASN 275 HA -0.21 0.13 0.74 -0.75 4.76 4.66 2dnnA17 ASN 275 HB2 -0.26 0.05 0.04 -0.04 2.88 2.67 2dnnA17 ASN 275 HB3 0.00 -0.01 0.13 -0.04 2.79 2.88 2dnnA17 ASN 275 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 2dnnA17 ASN 275 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2dnnA17 GLY 276 H -0.37 0.46 0.37 -0.55 8.43 8.35 2dnnA17 GLY 276 HA2 -0.17 -0.15 0.51 -0.51 4.01 3.69 2dnnA17 GLY 276 HA3 -0.13 0.16 0.49 -0.51 4.01 4.02 2dnnA17 LEU 277 H -0.07 0.64 0.15 -0.55 8.37 8.54 2dnnA17 LEU 277 HA 0.14 0.11 0.98 -0.75 4.35 4.83 2dnnA17 LEU 277 HB2 -0.31 -0.09 -0.09 -0.04 1.64 1.12 2dnnA17 LEU 277 HB3 0.54 0.17 0.07 -0.04 1.64 2.38 2dnnA17 LEU 277 HG -0.02 -0.16 -0.62 -0.04 1.64 0.81 2dnnA17 LEU 277 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.54 2dnnA17 LEU 277 HD23 0.16 0.09 -0.07 -0.04 0.89 1.03 2dnnA17 VAL 278 H 0.28 0.66 0.27 -0.55 8.24 8.89 2dnnA17 VAL 278 HA 0.12 0.06 0.98 -0.75 4.13 4.54 2dnnA17 VAL 278 HB -0.09 -0.01 -0.05 -0.04 2.12 1.93 2dnnA17 VAL 278 HG13 -0.83 0.02 -0.04 -0.04 0.97 0.08 2dnnA17 VAL 278 HG23 0.17 -0.03 -0.29 -0.04 0.95 0.76 2dnnA17 LYS 279 H -0.32 0.65 0.33 -0.55 8.42 8.53 2dnnA17 LYS 279 HA -0.48 0.55 1.07 -0.75 4.32 4.70 2dnnA17 LYS 279 HB2 -1.02 0.00 -0.17 -0.04 1.87 0.64 2dnnA17 LYS 279 HB3 -0.39 -0.09 -0.03 -0.04 1.79 1.24 2dnnA17 LYS 279 HG2 -0.58 -0.05 -0.17 -0.04 1.46 0.62 2dnnA17 LYS 279 HG3 -0.45 0.07 -0.33 -0.04 1.46 0.72 2dnnA17 LYS 279 HD2 -1.04 0.17 -0.23 -0.04 1.69 0.55 2dnnA17 LYS 279 HD3 -2.84 -0.08 -0.16 -0.04 1.68 -1.44 2dnnA17 LYS 279 HE2 -0.38 0.32 0.01 -0.04 2.99 2.90 2dnnA17 LYS 279 HE3 -0.64 -0.11 -0.06 -0.04 2.99 2.14 2dnnA17 PHE 280 H -0.13 0.39 0.25 -0.55 8.34 8.30 2dnnA17 PHE 280 HA -0.11 -0.02 1.04 -0.75 4.62 4.78 2dnnA17 PHE 280 HB2 -0.11 0.04 -0.01 -0.04 3.15 3.02 2dnnA17 PHE 280 HB3 -0.09 0.03 0.16 -0.04 3.06 3.12 2dnnA17 PHE 280 HD2 -0.13 0.22 -0.01 -0.04 7.28 7.32 2dnnA17 PHE 280 HE2 -0.29 0.06 -0.14 -0.04 7.38 6.97 2dnnA17 PHE 280 HZ -1.12 0.02 -0.13 -0.04 7.32 6.05 2dnnA17 LEU 281 H 0.09 0.17 0.06 -0.55 8.37 8.14 2dnnA17 LEU 281 HA -0.03 0.14 0.49 -0.75 4.35 4.19 2dnnA17 LEU 281 HB2 0.02 -0.13 0.16 -0.04 1.64 1.65 2dnnA17 LEU 281 HB3 -0.00 0.04 0.01 -0.04 1.64 1.65 2dnnA17 LEU 281 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 2dnnA17 LEU 281 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2dnnA17 LEU 281 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2dnnA17 SER 282 H 0.02 0.04 0.11 -0.55 8.46 8.08 2dnnA17 SER 282 HA -0.00 0.30 0.83 -0.75 4.49 4.86 2dnnA17 SER 282 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2dnnA17 SER 282 HB3 -0.01 -0.09 0.12 -0.04 3.93 3.91 2dnnA17 PRO 283 HA 0.01 0.13 0.38 -0.51 4.44 4.45 2dnnA17 PRO 283 HB2 0.03 0.07 -0.01 -0.04 2.28 2.34 2dnnA17 PRO 283 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2dnnA17 PRO 283 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 2dnnA17 PRO 283 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dnnA17 PRO 283 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 2dnnA17 PRO 283 HD3 -0.00 0.26 0.22 -0.04 3.65 4.09 2dnnA17 GLN 284 H -0.02 0.09 -0.21 -0.55 8.47 7.78 2dnnA17 GLN 284 HA -0.04 0.15 0.42 -0.75 4.36 4.14 2dnnA17 GLN 284 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 2dnnA17 GLN 284 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 2dnnA17 GLN 284 HG2 -0.04 0.03 -0.17 -0.04 2.40 2.18 2dnnA17 GLN 284 HG3 -0.07 0.03 0.01 -0.04 2.39 2.32 2dnnA17 GLN 284 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.88 2dnnA17 GLN 284 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2dnnA17 ASP 285 H -0.06 0.04 -0.17 -0.55 8.40 7.67 2dnnA17 ASP 285 HA -0.08 0.13 0.38 -0.75 4.63 4.31 2dnnA17 ASP 285 HB2 -0.09 0.01 0.11 -0.04 2.71 2.70 2dnnA17 ASP 285 HB3 -0.14 0.07 0.01 -0.04 2.70 2.59 2dnnA17 THR 286 H -0.23 0.16 -0.35 -0.55 8.28 7.32 2dnnA17 THR 286 HA -1.28 0.06 0.27 -0.75 4.39 2.68 2dnnA17 THR 286 HB -0.10 0.01 -0.01 -0.04 4.32 4.18 2dnnA17 THR 286 HG23 -0.06 0.07 -0.29 -0.04 1.22 0.90 2dnnA17 PHE 287 H 0.05 0.41 -0.24 -0.55 8.34 8.01 2dnnA17 PHE 287 HA -0.05 -0.01 0.28 -0.75 4.62 4.08 2dnnA17 PHE 287 HB2 -0.06 0.12 0.16 -0.04 3.15 3.32 2dnnA17 PHE 287 HB3 -0.06 0.05 0.01 -0.04 3.06 3.03 2dnnA17 PHE 287 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 2dnnA17 PHE 287 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2dnnA17 PHE 287 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2dnnA17 GLU 288 H 0.05 0.26 -0.49 -0.55 8.60 7.87 2dnnA17 GLU 288 HA 0.07 -0.02 0.32 -0.75 4.29 3.91 2dnnA17 GLU 288 HB2 -0.06 0.29 0.13 -0.04 2.09 2.41 2dnnA17 GLU 288 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2dnnA17 GLU 288 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 2dnnA17 GLU 288 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 2dnnA17 ALA 289 H -0.14 0.45 -0.13 -0.55 8.40 8.03 2dnnA17 ALA 289 HA 0.33 0.03 0.31 -0.75 4.34 4.26 2dnnA17 ALA 289 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 2dnnA17 LEU 290 H -0.07 0.32 -0.23 -0.55 8.37 7.84 2dnnA17 LEU 290 HA 0.03 0.00 0.22 -0.75 4.35 3.85 2dnnA17 LEU 290 HB2 -0.41 0.15 0.07 -0.04 1.64 1.42 2dnnA17 LEU 290 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.42 2dnnA17 LEU 290 HG -0.15 0.04 -0.11 -0.04 1.64 1.37 2dnnA17 LEU 290 HD13 -0.38 -0.02 -0.02 -0.04 0.93 0.47 2dnnA17 LEU 290 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 2dnnA17 LYS 291 H -0.04 0.43 -0.42 -0.55 8.42 7.84 2dnnA17 LYS 291 HA -0.01 -0.00 0.47 -0.75 4.32 4.03 2dnnA17 LYS 291 HB2 0.03 0.27 0.16 -0.04 1.87 2.29 2dnnA17 LYS 291 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 2dnnA17 LYS 291 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 2dnnA17 LYS 291 HG3 0.03 0.12 -0.05 -0.04 1.46 1.53 2dnnA17 LYS 291 HD2 0.08 0.01 0.00 -0.04 1.69 1.74 2dnnA17 LYS 291 HD3 0.10 -0.04 -0.00 -0.04 1.68 1.70 2dnnA17 LYS 291 HE2 0.16 -0.04 -0.04 -0.04 2.99 3.03 2dnnA17 LYS 291 HE3 0.49 -0.02 -0.08 -0.04 2.99 3.34 2dnnA17 ARG 292 H 0.10 0.50 -0.26 -0.55 8.46 8.25 2dnnA17 ARG 292 HA 0.09 0.06 0.56 -0.75 4.34 4.29 2dnnA17 ARG 292 HB2 0.28 0.10 0.11 -0.04 1.90 2.35 2dnnA17 ARG 292 HB3 0.04 -0.09 0.17 -0.04 1.80 1.87 2dnnA17 ARG 292 HG2 -0.15 -0.06 0.00 -0.04 1.67 1.42 2dnnA17 ARG 292 HG3 -0.00 0.09 -0.02 -0.04 1.67 1.70 2dnnA17 ARG 292 HD2 -0.06 -0.08 -0.14 -0.04 3.22 2.90 2dnnA17 ARG 292 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 2dnnA17 ASN 293 H 0.10 0.26 -0.85 -0.55 8.53 7.49 2dnnA17 ASN 293 HA 0.14 -0.15 0.53 -0.75 4.76 4.52 2dnnA17 ASN 293 HB2 0.07 0.21 0.33 -0.04 2.88 3.46 2dnnA17 ASN 293 HB3 0.05 0.21 0.23 -0.04 2.79 3.23 2dnnA17 ASN 293 HD21 0.06 -0.33 0.24 -0.04 7.03 6.96 2dnnA17 ASN 293 HD22 0.03 -0.04 0.05 -0.04 7.74 7.74 2dnnA17 ARG 294 H 0.07 0.12 0.41 -0.55 8.46 8.51 2dnnA17 ARG 294 HA 0.06 0.02 0.40 -0.75 4.34 4.06 2dnnA17 ARG 294 HB2 0.04 0.18 -0.31 -0.04 1.90 1.77 2dnnA17 ARG 294 HB3 0.02 -0.06 0.28 -0.04 1.80 2.01 2dnnA17 ARG 294 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 2dnnA17 ARG 294 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.60 2dnnA17 ARG 294 HD2 -0.04 0.06 0.05 -0.04 3.22 3.25 2dnnA17 ARG 294 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2dnnA17 MET 295 H 0.12 0.18 -0.03 -0.55 8.47 8.20 2dnnA17 MET 295 HA 0.15 0.14 0.82 -0.75 4.52 4.87 2dnnA17 MET 295 HB2 0.37 0.25 0.12 -0.04 2.15 2.85 2dnnA17 MET 295 HB3 0.29 -0.06 0.16 -0.04 2.03 2.38 2dnnA17 MET 295 HG2 0.14 0.15 -0.30 -0.04 2.63 2.58 2dnnA17 MET 295 HG3 0.17 -0.04 0.05 -0.04 2.56 2.71 2dnnA17 MET 295 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 2dnnA17 LEU 296 H 0.11 0.11 0.19 -0.55 8.37 8.23 2dnnA17 LEU 296 HA -0.11 0.27 0.77 -0.75 4.35 4.51 2dnnA17 LEU 296 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 2dnnA17 LEU 296 HB3 -0.07 -0.13 0.00 -0.04 1.64 1.40 2dnnA17 LEU 296 HG -0.01 0.06 -0.11 -0.04 1.64 1.54 2dnnA17 LEU 296 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2dnnA17 LEU 296 HD23 -0.55 0.01 -0.18 -0.04 0.89 0.13 2dnnA17 MET 297 H -0.15 0.23 0.18 -0.55 8.47 8.19 2dnnA17 MET 297 HA -0.02 0.01 0.51 -0.75 4.52 4.26 2dnnA17 MET 297 HB2 -0.21 0.20 -0.08 -0.04 2.15 2.02 2dnnA17 MET 297 HB3 -0.20 0.11 -0.08 -0.04 2.03 1.82 2dnnA17 MET 297 HG2 -0.10 -0.06 -0.31 -0.04 2.63 2.12 2dnnA17 MET 297 HG3 -0.07 0.00 -0.06 -0.04 2.56 2.38 2dnnA17 MET 297 HE3 -0.31 -0.00 -0.16 -0.04 2.10 1.58 2dnnA17 ILE 298 H -0.04 0.18 0.12 -0.55 8.25 7.96 2dnnA17 ILE 298 HA -0.04 0.04 0.34 -0.75 4.18 3.76 2dnnA17 ILE 298 HB -0.08 0.24 0.15 -0.04 1.89 2.17 2dnnA17 ILE 298 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 2dnnA17 ILE 298 HG13 -0.04 -0.08 -0.30 -0.04 1.21 0.75 2dnnA17 ILE 298 HG23 -0.04 -0.01 0.10 -0.04 0.93 0.94 2dnnA17 ILE 298 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 2dnnA17 GLN 299 H -0.09 0.02 -0.12 -0.55 8.47 7.73 2dnnA17 GLN 299 HA -0.14 -0.00 0.25 -0.75 4.36 3.72 2dnnA17 GLN 299 HB2 -0.07 0.26 0.26 -0.04 2.15 2.56 2dnnA17 GLN 299 HB3 -0.08 -0.02 0.18 -0.04 2.02 2.07 2dnnA17 GLN 299 HG2 -0.05 -0.19 -0.43 -0.04 2.40 1.69 2dnnA17 GLN 299 HG3 -0.04 0.03 -0.14 -0.04 2.39 2.20 2dnnA17 GLN 299 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2dnnA17 GLN 299 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2dnnA17 ARG 300 H -0.18 -0.03 -0.44 -0.55 8.46 7.25 2dnnA17 ARG 300 HA -0.22 0.11 0.76 -0.75 4.34 4.23 2dnnA17 ARG 300 HB2 -0.13 0.23 -0.02 -0.04 1.90 1.93 2dnnA17 ARG 300 HB3 -0.11 0.01 -0.06 -0.04 1.80 1.60 2dnnA17 ARG 300 HG2 -0.11 0.04 -0.74 -0.04 1.67 0.82 2dnnA17 ARG 300 HG3 -0.13 -0.10 -0.12 -0.04 1.67 1.28 2dnnA17 ARG 300 HD2 -0.12 -0.06 -0.07 -0.04 3.22 2.92 2dnnA17 ARG 300 HD3 -0.09 0.01 0.09 -0.04 3.22 3.18 2dnnA17 TYR 301 H -0.03 0.10 0.12 -0.55 8.29 7.93 2dnnA17 TYR 301 HA -0.04 0.31 0.84 -0.75 4.56 4.92 2dnnA17 TYR 301 HB2 -0.03 -0.07 0.14 -0.04 3.06 3.06 2dnnA17 TYR 301 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.95 2dnnA17 TYR 301 HD2 -0.01 0.08 -0.12 -0.04 7.15 7.06 2dnnA17 TYR 301 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 2dnnA17 VAL 302 H 0.00 0.61 0.25 -0.55 8.24 8.55 2dnnA17 VAL 302 HA -0.04 0.18 0.73 -0.75 4.13 4.24 2dnnA17 VAL 302 HB -0.25 -0.08 -0.24 -0.04 2.12 1.50 2dnnA17 VAL 302 HG13 -0.28 0.05 -0.34 -0.04 0.97 0.36 2dnnA17 VAL 302 HG23 -0.48 -0.02 -0.10 -0.04 0.95 0.30 2dnnA17 GLU 303 H 0.04 0.48 0.16 -0.55 8.60 8.73 2dnnA17 GLU 303 HA 0.05 0.01 1.06 -0.75 4.29 4.66 2dnnA17 GLU 303 HB2 0.05 0.12 0.11 -0.04 2.09 2.33 2dnnA17 GLU 303 HB3 0.10 -0.14 0.25 -0.04 1.99 2.16 2dnnA17 GLU 303 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2dnnA17 GLU 303 HG3 0.04 0.05 -0.05 -0.04 2.34 2.34 2dnnA17 VAL 304 H 0.09 0.09 0.19 -0.55 8.24 8.06 2dnnA17 VAL 304 HA 0.17 0.31 0.97 -0.75 4.13 4.82 2dnnA17 VAL 304 HB 0.17 0.07 0.02 -0.04 2.12 2.34 2dnnA17 VAL 304 HG13 0.24 -0.02 -0.47 -0.04 0.97 0.68 2dnnA17 VAL 304 HG23 0.30 -0.01 -0.33 -0.04 0.95 0.86 2dnnA17 SER 305 H 0.14 0.58 0.34 -0.55 8.46 8.97 2dnnA17 SER 305 HA 0.04 0.12 0.67 -0.75 4.49 4.57 2dnnA17 SER 305 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.94 2dnnA17 SER 305 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 2dnnA17 PRO 306 HA 0.08 0.14 0.49 -0.51 4.44 4.64 2dnnA17 PRO 306 HB2 0.05 -0.04 -0.00 -0.04 2.28 2.24 2dnnA17 PRO 306 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 2dnnA17 PRO 306 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2dnnA17 PRO 306 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 2dnnA17 PRO 306 HD2 0.02 0.09 0.22 -0.04 3.68 3.98 2dnnA17 PRO 306 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 2dnnA17 ALA 307 H 0.13 0.79 0.55 -0.55 8.40 9.32 2dnnA17 ALA 307 HA 0.11 0.10 0.83 -0.75 4.34 4.63 2dnnA17 ALA 307 HB3 0.22 -0.02 -0.25 -0.04 1.41 1.31 2dnnA17 THR 308 H 0.10 0.14 0.13 -0.55 8.28 8.10 2dnnA17 THR 308 HA 0.02 0.22 0.98 -0.75 4.39 4.86 2dnnA17 THR 308 HB 0.01 -0.08 0.04 -0.04 4.32 4.25 2dnnA17 THR 308 HG23 0.03 0.06 -0.06 -0.04 1.22 1.21 2dnnA17 GLU 309 H -0.11 0.24 0.11 -0.55 8.60 8.30 2dnnA17 GLU 309 HA -0.31 0.09 0.26 -0.75 4.29 3.58 2dnnA17 GLU 309 HB2 -0.33 0.04 0.10 -0.04 2.09 1.86 2dnnA17 GLU 309 HB3 -0.14 -0.02 0.05 -0.04 1.99 1.84 2dnnA17 GLU 309 HG2 -0.15 -0.01 -0.15 -0.04 2.34 1.99 2dnnA17 GLU 309 HG3 -0.54 0.03 -0.01 -0.04 2.34 1.77 2dnnA17 ARG 310 H -0.02 0.05 -0.41 -0.55 8.46 7.53 2dnnA17 ARG 310 HA 0.01 0.07 0.34 -0.75 4.34 4.00 2dnnA17 ARG 310 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 2dnnA17 ARG 310 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 2dnnA17 ARG 310 HG2 0.02 0.03 -0.09 -0.04 1.67 1.58 2dnnA17 ARG 310 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2dnnA17 ARG 310 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 2dnnA17 ARG 310 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 2dnnA17 GLN 311 H 0.06 0.27 -0.11 -0.55 8.47 8.14 2dnnA17 GLN 311 HA 0.06 0.05 0.40 -0.75 4.36 4.11 2dnnA17 GLN 311 HB2 0.12 0.03 0.13 -0.04 2.15 2.39 2dnnA17 GLN 311 HB3 0.10 0.03 -0.03 -0.04 2.02 2.08 2dnnA17 GLN 311 HG2 0.05 -0.08 0.05 -0.04 2.40 2.38 2dnnA17 GLN 311 HG3 0.07 -0.02 0.07 -0.04 2.39 2.47 2dnnA17 GLN 311 HE21 0.09 0.02 -0.02 -0.04 6.97 7.02 2dnnA17 GLN 311 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 2dnnA17 TRP 312 H 0.23 0.34 -0.24 -0.55 7.97 7.75 2dnnA17 TRP 312 HA -0.00 0.03 0.24 -0.75 4.62 4.13 2dnnA17 TRP 312 HB2 0.04 0.00 -0.11 -0.04 3.23 3.11 2dnnA17 TRP 312 HB3 -0.12 0.08 0.04 -0.04 3.23 3.18 2dnnA17 TRP 312 HD1 -0.09 0.06 -0.45 -0.04 7.22 6.70 2dnnA17 TRP 312 HE1 -0.03 -0.07 -0.19 -0.04 10.20 9.87 2dnnA17 TRP 312 HE3 0.16 0.05 -0.18 -0.04 7.59 7.58 2dnnA17 TRP 312 HZ2 0.01 0.02 -0.19 -0.04 7.44 7.23 2dnnA17 TRP 312 HZ3 0.03 -0.01 -0.52 -0.04 7.13 6.58 2dnnA17 TRP 312 HH2 -0.00 -0.05 -0.45 -0.04 7.19 6.65 2dnnA17 VAL 313 H 0.20 0.70 -0.14 -0.55 8.24 8.46 2dnnA17 VAL 313 HA 0.14 -0.00 0.42 -0.75 4.13 3.93 2dnnA17 VAL 313 HB 0.05 0.05 0.14 -0.04 2.12 2.32 2dnnA17 VAL 313 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2dnnA17 VAL 313 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.92 2dnnA17 ALA 314 H 0.03 0.55 0.00 -0.55 8.40 8.43 2dnnA17 ALA 314 HA 0.00 0.01 0.34 -0.75 4.34 3.93 2dnnA17 ALA 314 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2dnnA17 ALA 315 H -0.02 0.58 -0.21 -0.55 8.40 8.21 2dnnA17 ALA 315 HA -0.00 -0.05 0.32 -0.75 4.34 3.85 2dnnA17 ALA 315 HB3 -0.06 0.04 -0.03 -0.04 1.41 1.32 2dnnA17 GLY 316 H -0.19 0.23 -0.33 -0.55 8.43 7.60 2dnnA17 GLY 316 HA2 -0.05 0.07 0.23 -0.51 4.01 3.76 2dnnA17 GLY 316 HA3 0.01 0.07 0.79 -0.51 4.01 4.37 2dnnA17 GLY 317 H -0.26 0.29 0.29 -0.55 8.43 8.20 2dnnA17 GLY 317 HA2 -0.68 -0.02 0.39 -0.51 4.01 3.20 2dnnA17 GLY 317 HA3 -0.02 -0.05 0.12 -0.51 4.01 3.55 2dnnA17 HIS 318 H 0.25 0.12 0.08 -0.55 8.41 8.32 2dnnA17 HIS 318 HA 0.07 0.18 0.74 -0.75 4.63 4.87 2dnnA17 HIS 318 HB2 0.06 0.07 0.07 -0.04 3.26 3.42 2dnnA17 HIS 318 HB3 0.12 -0.04 0.21 -0.04 3.20 3.45 2dnnA17 HIS 318 HD2 0.04 0.03 -0.02 -0.04 6.97 6.97 2dnnA17 HIS 318 HE1 0.04 -0.03 -0.07 -0.04 7.75 7.64 2dnnA17 ILE 319 H -0.04 0.37 0.05 -0.55 8.25 8.08 2dnnA17 ILE 319 HA 0.01 0.14 0.89 -0.75 4.18 4.47 2dnnA17 ILE 319 HB 0.00 0.08 -0.01 -0.04 1.89 1.93 2dnnA17 ILE 319 HG12 0.09 0.03 -0.13 -0.04 1.49 1.43 2dnnA17 ILE 319 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.12 2dnnA17 ILE 319 HG23 0.12 -0.02 -0.27 -0.04 0.93 0.71 2dnnA17 ILE 319 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2dnnA17 THR 320 H -0.03 0.10 0.09 -0.55 8.28 7.89 2dnnA17 THR 320 HA -0.08 0.17 0.64 -0.75 4.39 4.37 2dnnA17 THR 320 HB -0.02 -0.09 0.05 -0.04 4.32 4.22 2dnnA17 THR 320 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 2dnnA17 SER 321 H -0.02 0.08 0.13 -0.55 8.46 8.09 2dnnA17 SER 321 HA -0.02 0.21 0.84 -0.75 4.49 4.76 2dnnA17 SER 321 HB2 -0.02 0.03 0.02 -0.04 3.95 3.95 2dnnA17 SER 321 HB3 -0.01 -0.04 0.16 -0.04 3.93 3.99 2dnnA17 GLY 322 H -0.01 0.14 0.16 -0.55 8.43 8.17 2dnnA17 GLY 322 HA2 -0.00 0.11 0.41 -0.51 4.01 4.01 2dnnA17 GLY 322 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 2dnnA17 PRO 323 HA 0.00 0.00 0.35 -0.51 4.44 4.29 2dnnA17 PRO 323 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2dnnA17 PRO 323 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2dnnA17 PRO 323 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2dnnA17 PRO 323 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2dnnA17 PRO 323 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2dnnA17 PRO 323 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2dnnA17 SER 324 H 0.00 0.15 0.16 -0.55 8.46 8.23 2dnnA17 SER 324 HA 0.00 0.13 0.96 -0.75 4.49 4.82 2dnnA17 SER 324 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2dnnA17 SER 324 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2dnnA17 SER 325 H 0.00 0.18 -0.03 -0.55 8.46 8.07 2dnnA17 SER 325 HA 0.00 0.22 0.60 -0.75 4.49 4.56 2dnnA17 SER 325 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 2dnnA17 SER 325 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.85